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基于Newman的晶场叠模型与微观自旋哈密顿理论,建立了ZnGa2O4:Fe3+晶体材料中磁性离子Fe3+局域结构与其自旋哈密顿(spin-Hamiltonian,SH)参量(包括二阶零场分裂(zero-field splitting,ZFS)参量D,四阶ZFS参量(a-F),Zeeman g因子:g//,g⊥,△g(=g//-g⊥))之间的定量关系.采用以全组态完全对角化方法为理论背景的CFA/MSH(Crystal Filed Analysis/Microscopic Spin Hamiltonian)研究软件,研究了ZnGa2O4:Fe3+材料中磁性离子Fe3+的SH参量与其局域结构的依赖关系.研究表明:对于ZnGa2O4:Fe3+晶体材料,当磁性离子Fe3+的局域结构畸变参数△R=0.0487 nm,△θ=0.192°时,其基态SH参量理论计算结果与实验测量符合很好,进一步表明Fe3+掺入晶体材料后将引起磁性Fe3+离子局域结构的微小畸变,但其仍然保持D3d点群对称局域结构.在此基础上研究分析了SH参量的微观起源,结果表明:ZnGa2O4:Fe3+晶体材料的SH参量主要来源于SO(spin-orbit)磁相互作用机理,来自其他磁相互作用机理(包括SS(spin-spin),SOO(spin-other-orbit),OO(orbit-orbit),SO-SS-SOO-OO)的贡献比较小.
Based on Newman’s field-crystal stack model and the microscopic spin Hamiltonian theory, the local structures and spin-Hamiltonian (SH) parameters of magnetic Fe3 + crystal in ZnGa2O4: Fe3 + zero-field splitting, ZFS), the fourth-order ZFS parameters (aF) and Zeeman g factors: g //, g⊥, △ g (= g // - g⊥) The crystal Filed Analysis / Microscopic Spin Hamiltonian (CFA / MSH) software was used to study the dependence of SH parameters on the local structure of Fe3 + ions in ZnGa2O4: Fe3 + For the ZnGa2O4: Fe3 + crystal materials, the calculated results of the ground-state SH parameters are in good agreement with the experimental measurements when the local structural distortion parameters ΔR = 0.0487 nm and Δθ = 0.192 ° for the magnetic Fe3 + The microstructure of the magnetic Fe3 + ion will be slightly distorted, but it will still maintain the symmetrical D3d point structure. Based on this, the microscopic origin of the SH parameter is studied. The results show that the SH parameters of the ZnGa2O4: Fe3 + Mainly from the SO (spin-orbit) magnetic mutual Mechanism of action, contributions from other mechanisms of magnetic interaction (including spin-spin, SOO, orbit-orbit, SO-SS-SOO-OO) are relatively small.